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• W2088085233 abstract "The thermodynamic mixing properties for isometric ThxCe1−xO2, CexZr1−xO2, and ThxZr1−xO2 were determined using quantum-mechanical calculations and subsequent Monte-Carlo simulations. Although the ThxCe1−xO2 binary indicates exsolution below 600 K, the energy gain due to exsolution is small (Eexsoln=1.5 kJ/(mol cations) at 200 K). The energy gain for exsolution is significant for the binaries containing Zr; at 1000 K, Eexsoln=6 kJ/(mol cations) for the CexZr1−xO2 binary, and Eexsoln=17 kJ/(mol cations) for the ThxZr1−xO2 binary. The binaries containing Zr have limited miscibility and cation ordering (at 200 K for x=0.5). At 1673 K, only 4.0 and 0.25 mol% ZrO2 can be incorporated into CeO2 and ThO2, respectively. Solid-solution calculations for the tetragonal ThxZr1−xO2 binary show decreased mixing enthalpy due to the increased end-member stability of tetragonal ZrO2. Inclusion of the monoclinic ZrO2 is predicted to further reduce the mixing enthalpy for binaries containing Zr." @default.
• W2088085233 created "2016-06-24" @default.
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• W2088085233 date "2013-01-01" @default.
• W2088085233 modified "2023-09-28" @default.
• W2088085233 title "Atomistic calculations of the thermodynamic properties of mixing for tetravalent metal dioxide solid solutions: (Zr, Th, Ce)O2" @default.
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• W2088085233 doi "https://doi.org/10.1016/j.jssc.2012.08.033" @default.
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